Information card for entry 2225003

Structure parameters

• Common name: (+)-Hexacyclinol
• Chemical name: (1a<i>S</i>,2a<i>S</i>,3<i>S</i>,5a<i>S</i>,6a<i>S</i>,7<i>R</i>,7a<i>S</i>, 7b<i>S</i>,8<i>R</i>,8a<i>S</i>,10<i>R</i>)-7-hydroxy-3-(1-methoxy-1- methylethyl)-10-(2-methyl-1-propenyl)-1a,5a,6a,7,7a,7b,8,8a-octahydro- 2<i>H</i>-8,2a-(epoxymethano)phenanthro[2,3-<i>b</i>:6,7-<i>b'</i>]bisoxirene- 2,5(3<i>H</i>)-dione
• Formula: C23 H28 O7
• Calculated formula: C23 H28 O7
• SMILES: COC([C@H]1C=C2C(=O)[C@H]3O[C@H]3[C@@H]([C@H]2[C@H]2[C@]31[C@@H](C=C(C)C)O[C@H]2[C@H]1[C@@H](C3=O)O1)O)(C)C
• Title of publication: (+)-Hexacyclinol
• Authors of publication: Pinkerton, David M.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o342 - o343
• a: 10.827 ± 0.0001 Å
• b: 20.053 ± 0.0002 Å
• c: 28.0247 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6084.55 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8313
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes